ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate

C12H9F3N2O2S — CID 16756987

IUPACethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H9F3N2O2S/c1-2-19-11(18)9-16-10(20-17-9)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyMKEMHWXCOSTZFU-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.40
Rot. Bonds3

About ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate (PubChem CID 16756987) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate
PubChem CID16756987
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nsc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H9F3N2O2S/c1-2-19-11(18)9-16-10(20-17-9)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyMKEMHWXCOSTZFU-UHFFFAOYSA-N
XLogP3.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate (CID 16756987) is ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate is CCOC(=O)c1nsc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is MKEMHWXCOSTZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-2-19-11(18)9-16-10(20-17-9)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 16756987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).